2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate

C17H15FN4O2 — CID 71988016

IUPAC2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESO=C(OCCc1ccc(F)cc1)c1cn(Cc2ccccn2)nn1
InChIInChI=1S/C17H15FN4O2/c18-14-6-4-13(5-7-14)8-10-24-17(23)16-12-22(21-20-16)11-15-3-1-2-9-19-15/h1-7,9,12H,8,10-11H2
InChIKeyGSMREIRILVTVJE-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.26
Rot. Bonds6

About 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate

2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 71988016) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
PubChem CID71988016
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESO=C(OCCc1ccc(F)cc1)c1cn(Cc2ccccn2)nn1
InChIInChI=1S/C17H15FN4O2/c18-14-6-4-13(5-7-14)8-10-24-17(23)16-12-22(21-20-16)11-15-3-1-2-9-19-15/h1-7,9,12H,8,10-11H2
InChIKeyGSMREIRILVTVJE-UHFFFAOYSA-N
XLogP2.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate (CID 71988016) is 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate is O=C(OCCc1ccc(F)cc1)c1cn(Cc2ccccn2)nn1.
What is the InChIKey of 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is GSMREIRILVTVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-14-6-4-13(5-7-14)8-10-24-17(23)16-12-22(21-20-16)11-15-3-1-2-9-19-15/h1-7,9,12H,8,10-11H2.
What are the key properties of 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 71988016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).